N-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]nicotinamide
c1cc(cc(c1)Oc2c(cccn2)C(=O)Nc3ccc(cc3F)F)C(F)(F)F
InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
WYEHFWKAOXOVJD-UHFFFAOYSA-N
CSID:82834, http://www.chemspider.com/Chemical-Structure.82834.html (accessed 17:16, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.53 Log Kow (Exper. database match) = 4.90 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.20 (Adapted Stein & Brown method) Melting Pt (deg C): 202.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-009 (Modified Grain method) MP (exp database): 160 deg C VP (exp database): 3.18E-08 mm Hg at 25 deg C Subcooled liquid VP: 6.88E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2171 log Kow used: 4.90 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.05 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); <0.05 mg/L Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5512 mg/L Wat Sol (Exper. database match) = 0.05 Exper. Ref: TOMLIN,C (1997); <0.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-012 atm-m3/mole Group Method: Incomplete Exper Database: 3.25E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.583E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (exp database) Log Kaw used: -4.877 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3931 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6745 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2952 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0035 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1330 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.17E-005 Pa (6.88E-007 mm Hg) Log Koa (Koawin est ): 9.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0327 Octanol/air (Koa) model: 0.00147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.542 Mackay model : 0.723 Octanol/air (Koa) model: 0.105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1962 E-12 cm3/molecule-sec Half-Life = 3.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.158 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.099E+005 Log Koc: 5.041 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.073 (BCF = 1183) log Kow used: 4.90 (expkow database) Volatilization from Water: Henry LC: 3.25E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3579 hours (149.1 days) Half-Life from Model Lake : 3.921E+004 hours (1634 days) Removal In Wastewater Treatment: Total removal: 74.29 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0991 80.3 1000 Water 3.56 4.32e+003 1000 Soil 82.5 8.64e+003 1000 Sediment 13.8 3.89e+004 0 Persistence Time: 7.62e+003 hr
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